4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate

C18H17ClF6N2O5 — CID 46681317

IUPAC4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
SMILESO=C(COC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H17ClF6N2O5/c19-11-1-2-13(12(7-11)18(23,24)25)26-14(28)8-31-15(29)10-3-5-27(6-4-10)16(30)32-9-17(20,21)22/h1-2,7,10H,3-6,8-9H2,(H,26,28)
InChIKeyURCGNMQHIILYKZ-UHFFFAOYSA-N
MW490.78 g/mol
LogP4.25
Rot. Bonds5

About 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate

4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate (PubChem CID 46681317) has the molecular formula C18H17ClF6N2O5 and a molecular weight of 490.78 g/mol. Its IUPAC name is 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
PubChem CID46681317
Molecular FormulaC18H17ClF6N2O5
Molecular Weight490.78 g/mol
Exact Mass490.07
IUPAC Name4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
SMILESO=C(COC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H17ClF6N2O5/c19-11-1-2-13(12(7-11)18(23,24)25)26-14(28)8-31-15(29)10-3-5-27(6-4-10)16(30)32-9-17(20,21)22/h1-2,7,10H,3-6,8-9H2,(H,26,28)
InChIKeyURCGNMQHIILYKZ-UHFFFAOYSA-N
XLogP4.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.78
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681359
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 31728468
4-O-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681369
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 113008466
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41167019
2,2,2-trifluoroethyl 4-[(2-chlorophenyl)carbamoyl]piperidine-1-carboxylate
CID 46680523
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 2397372
N-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]cyclopropanecarboxamide
CID 110687206
4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46540565
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8850644
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089233
2-(4-chlorophenoxy)-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 1352117

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate (CID 46681317) is 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate is O=C(COC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The InChIKey is URCGNMQHIILYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF6N2O5/c19-11-1-2-13(12(7-11)18(23,24)25)26-14(28)8-31-15(29)10-3-5-27(6-4-10)16(30)32-9-17(20,21)22/h1-2,7,10H,3-6,8-9H2,(H,26,28).
What are the key properties of 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate has a molecular weight of 490.78 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 46681317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).